MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02091214

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(C(=O)C(OC)=C1c1ccccc1)c(OC)ccc2

InChI:

InChI=1/C17H14O4/c1-19-12-9-6-10-13-14(12)15(18)17(20-2)16(21-13)11-7-4-3-5-8-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9394 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.68528	SlogP: 3.2855	Reactive groups: 1

Topological Properties
Globularity: 0.052805	Sterimol/B1: 3.19891	Sterimol/B2: 3.2632	Sterimol/B3: 3.8565
Sterimol/B4: 6.1134	Sterimol/L: 14.9627

Surface and Volume Properties
Accessible surface: 508.34	Positive charged surface: 346.797	Negative charged surface: 161.543	Volume: 267.5
Hydrophobic surface: 469.928	Hydrophilic surface: 38.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.